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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-189.381120
Energy at 298.15K	-189.383848
HF Energy	-188.835190
Nuclear repulsion energy	70.214450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3802	3632	58.39
2	A'	3132	2992	41.69
3	A'	1840	1758	345.31
4	A'	1456	1391	3.73
5	A'	1340	1280	8.13
6	A'	1151	1100	268.52
7	A'	644	615	46.89
8	A"	1067	1019	1.14
9	A"	665	635	160.87

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.031	-0.443
O3	1.159	0.111
H4	-0.376	1.449
H5	-0.648	-1.332

	C1	O2	O3	H4	H5
C1		1.3460	1.2001	1.0933	1.8707
O2	1.3460		2.2590	2.0022	0.9682
O3	1.2001	2.2590		2.0362	2.3130
H4	1.0933	2.0022	2.0362		2.7947
H5	1.8707	0.9682	2.3130	2.7947

All results from a given calculation for HCOOH (Formic acid)

using model chemistry: QCISD/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-189.373515
Energy at 298.15K
HF Energy	-188.826451
Nuclear repulsion energy	69.976525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3856	3684	57.18
2	A'	3038	2902	76.95
3	A'	1881	1797	277.59
4	A'	1473	1407	0.57
5	A'	1312	1253	308.36
6	A'	1127	1076	61.42
7	A'	670	640	12.06
8	A"	1049	1002	0.50
9	A"	496	473	99.26

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-0.898	-0.627
O3	1.179	0.196
H4	-0.460	1.385
H5	-1.786	-0.253

	C1	O2	O3	H4	H5
C1		1.3532	1.1936	1.1005	1.8965
O2	1.3532		2.2335	2.0593	0.9636
O3	1.1936	2.2335		2.0246	2.9981
H4	1.1005	2.0593	2.0246		2.1072
H5	1.8965	0.9636	2.9981	2.1072

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.731		O2	C1	O3	124.953
O2	C1	H4	109.903		O3	C1	H4	125.143

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.714		O2	C1	O3	122.439
O2	C1	H4	113.719		O3	C1	H4	123.842